ethyl 1-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 528716
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1c(C)cc([nH]c1=O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H30N2O5/c1-5-31-23(29)24(14-18-8-6-9-19(13-18)30-4)10-7-11-26(15-24)22(28)20-16(2)12-17(3)25-21(20)27/h6,8-9,12-13H,5,7,10-11,14-15H2,1-4H3,(H,25,27)
• InChIKey: JNVQSZZTHXCMMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-(3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.033956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3983824
• LogD (pH = 7.4): 2.398295
• Log P: 2.3983843
• 摩尔折射率: 119.2421 cm^3
• 极化性: 45.408245 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.3
• 极化表面积: 88.7 Å^2
• 可自由旋转的化学键: 4